Microscopic mechanism of low thermal conductivity in lead telluride

Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. The microscopic physics behind low-lattice thermal conductivity of single-crystal rock salt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were quantified by first-principles-based anharmonic lattice dynamics calculations that accurately reproduce thermal conductivity in a wide temperature range. The low thermal conductivity of PbTe is attributed to the scattering of longitudinal acoustic phonons by transverse optical phonons with large anharmonicity and small group velocity of the soft transverse acoustic phonons. This results in enhancing the relative contribution of optical phonons, which are usually minor heat carriers in bulk materials.